GENERAL INFO

Title: Tetramethrin_1R_CONF179_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452973
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H25NO4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1095.10711108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6048 -6.7802 2.2740 7.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5392 -164.6988 -145.3831 4.0409 -1.4540 -9.2656

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Energies

Energy Value Units
SCF Done: -1095.10711108 Eh
Zero-point correction 0.410022 Eh
Thermal correction to Energy 0.434513 Eh
Thermal correction to Enthalpy 0.435457 Eh
Thermal correction to Gibbs Free Energy 0.353821 Eh
Sum of electronic and zero-point Energies -1094.697089 Eh
Sum of electronic and thermal Energies -1094.672598 Eh
Sum of electronic and thermal Enthalpies -1094.671654 Eh
Sum of electronic and thermal Free Energies -1094.753290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6048 -6.7802 2.2740 7.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5392 -164.6988 -145.3831 4.0409 -1.4540 -9.2656

JOB |

Energies

Energy Value Units
SCF Done: -1095.10711108 Eh

Energy Value Units
HF -1095.1071111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6048 -6.7802 2.2740 7.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5392 -164.6988 -145.3831 4.0409 -1.4540 -9.2656

JOB |

Energies

Energy Value Units
SCF Done: -1095.10711108 Eh

Energy Value Units
HF -1095.1071111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6048 -6.7802 2.2740 7.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5392 -164.6988 -145.3831 4.0409 -1.4540 -9.2656

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1095.17892396 Eh

Energy Value Units
HF -1095.178924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6081 -6.7929 2.2351 7.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4873 -164.4277 -145.1788 4.0325 -1.5188 -9.2284

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